Structure of PDB 2bt4 Chain B Binding Site BS01

Receptor Information
>2bt4 Chain B (length=149) Species: 1902 (Streptomyces coelicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSLANAPIMILNGPNLNLLGQRQPEIYGSDTLADVEALCVKAAAAHGGTV
DFRQSNHEGELVDWIHEARLNHCGIVINPAAYSHTSVAILDALNTCDGLP
VVEVHISNIHQREPFRHHSYVSQRADGVVAGCGVQGYVFGVERIAALAG
Ligand information
Ligand IDCA2
InChIInChI=1S/C16H22O6/c17-13-10-16(21,15(19)20)9-11(14(13)18)5-4-8-22-12-6-2-1-3-7-12/h1-3,6-7,11,13-14,17-18,21H,4-5,8-10H2,(H,19,20)/t11-,13+,14+,16-/m0/s1
InChIKeySCUFESRLGCQXRX-DCDXPUDHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)OCCCC2CC(CC(C2O)O)(C(=O)O)O
CACTVS 3.341O[C@@H]1C[C@@](O)(C[C@H](CCCOc2ccccc2)[C@H]1O)C(O)=O
CACTVS 3.341O[CH]1C[C](O)(C[CH](CCCOc2ccccc2)[CH]1O)C(O)=O
ACDLabs 10.04O=C(O)C2(O)CC(O)C(O)C(CCCOc1ccccc1)C2
OpenEye OEToolkits 1.5.0c1ccc(cc1)OCCC[C@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O
FormulaC16 H22 O6
Name(1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)CYCLOHEXANECARBOXYLIC ACID;
1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1-CARBOXYLIC ACID
ChEMBL
DrugBankDB04656
ZINCZINC000012504452
PDB chain2bt4 Chain B Residue 360 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bt4 Rational Design of New Bifunctional Inhibitors of Type II Dehydroquinase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		N216 L217 L219 L220 R223 Y228 N279 A281 A282 H285 H306 I307 S308 R317
Binding residue
(residue number reindexed from 1)		N15 L16 L18 L19 R22 Y27 N78 A80 A81 H84 H105 I106 S107 R116
Annotation score1
Binding affinityMOAD: Ki=33uM
Enzymatic activity
Enzyme Commision number 4.2.1.10: 3-dehydroquinate dehydratase.
Gene Ontology
Molecular Function
GO:0003855 3-dehydroquinate dehydratase activity
GO:0016829 lyase activity
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009073 aromatic amino acid family biosynthetic process
GO:0009423 chorismate biosynthetic process
GO:0019631 quinate catabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2bt4, PDBe:2bt4, PDBj:2bt4
PDBsum2bt4
PubMed16106291
UniProtP15474|AROQ_STRCO 3-dehydroquinate dehydratase (Gene Name=aroQ)

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